N-(1H-indazol-7-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 408125
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C(=O)(N1CCC(Cc2nc(no2)C)CC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C17H20N6O2/c1-11-19-15(25-22-11)9-12-5-7-23(8-6-12)17(24)20-14-4-2-3-13-10-18-21-16(13)14/h2-4,10,12H,5-9H2,1H3,(H,18,21)(H,20,24)
• InChIKey: DOMJOBDBDOAGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-7-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1H-indazol-7-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• 别名: N-1H-indazol-7-yl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.485628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8563948
• LogD (pH = 7.4): 1.8560787
• Log P: 1.8564254
• 摩尔折射率: 95.4587 cm^3
• 极化性: 35.53787 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3